• Bulletin of the Korean Chemical Society
• /
• 제16권6호
• /
• pp.524-528
• /
• 1995

The reaction of [IrCl(cod)]2 with ppol ligand, Ph2PCH2CH2CH2P(Ph)CH2CH2CH=CH2, in ethanol gives an iridium complex, whose structure is converted from an ionic form, [Ir(cod)(ppol)]Cl·2C2H5OH (1),in polar solvents (ethanol, methanol and acetonitrile), to a molecular form, [IrCl(cod)(ppol)], in non-polar solvents (benzene and toluene). The cationic complexes, [Ir(cod)(ppol)]AsF6·1/2C2H5OH and [Ir(cod)(ppol)]PF6·1/2CH3CN, were prepared to compare with the ionic form by 31P NMR spectroscopy. When carbon monoxide is introduced to 1, cod is replaced by CO to give the 5-coordinated complex, [IrCl(CO)(ppol)]. Hydrogenation of 1-octene was not successful in the presence of 1. In order to verify the reason for 1 not behaving as a good catalyst for hydrogenation, electrophilic reactions with HCl, I2 and HBF4·etherate were performed, which yielded the oxidative addition product, [IrHCl2(ppol)], the substitution product, [IrI(cod)(ppol)], and another cationic product, [Ir(cod)(ppol)]BF4, respectively. Thus, the iridium complex is not sufficiently basic to activate hydrogen atoms or the olefin of the ppol ligand.

• Bulletin of the Korean Chemical Society
• /
• 제20권9호
• /
• pp.1067-1072
• /
• 1999

Structures of unprotonated [(NH3)n+(n = 1-6)] and protonated [NH4+(NH3)n-1(n = 1-6)] ammonia cluster cations have been optimized with ab initio Hartree-Fock (HF) and second-order MФller-Plesset (MP2)/6-31+G ** levels and the harmonic vibrational frequencies have also been evaluated. In unprotonated cluster cations, NH3+ forms as a central core of the first ammonia solvation shell. In protonated cluster cations, NH4+ forms as a central core. In unprotonated dimer and trimer cations, there are two types of isomers (hydrogen-bonded and head-to-head interactions). In both cluster cations, the hydrogen-bonded isomers are more stable. In the hydrogen-bonded dimer cation, the proton transfer reaction takes place from (NH3-HN+H2) to (NH4+-NH2). But in the other unprotonated cluster cations, the proton transfer does not take place. In unprotonated pentamer and hexamer, a NH3+ core has both interactions in a complex. On the other hand, in unprotonated tetramer a core has only the hydrogen-bonded type combined with neutral ammonia molecules. With increasing cluster cation size, the bond lengths [R(NN)] between two nitrogen atoms and the distances [R(N ...H)] of the hydrogen-bond increase reg-ularly. In the calculated infra-red absorption bands for ammonia cluster cations, the characteristic peaks of the bridged NH vibration of the hydrogen-bonded clusters appear near 2500 cm-1 . With increasing size, the peaks shift from 2306 cm-1 to 2780 cm-1 .

• 소성∙가공
• /
• 제28권4호
• /
• pp.219-225
• /
• 2019

This study deals with the effect of austempering temperature and time on the microstructures and mechanical properties of high-carbon nano-bainite steels. Although all the austempered specimens are mainly composed of bainite, martensite, and retained austenite, the specimens which are austempered at lower temperatures contain finer packets of bainite. As the duration for austempering increases, bainite packets are clearly seen due to larger amount of carbon atoms being redistributes into bainite and retained austenite during bainite transformation. As the austempering time increases, the hardness of the specimens gradually decreases as a result of lower martensite volume fraction, and later increases again due to the formation of nano-bainite structure. The Charpy impact test results indicate that the impact toughness of the austempered specimens can be improved if the formation of nano-bainite structure and the transformation induced plasticity effect of retained austenite are optimized at higher austempering temperature.

• Metals and materials international
• /
• 제24권6호
• /
• pp.1403-1411
• /
• 2018

Graphene (multilayer graphene) was chosen as an additive to improve the hydrogen uptake and release properties of magnesium (Mg). Five weight percent of graphene was added to pre-milled Mg by milling in hydrogen (reaction-involving milling). The hydrogen uptake and release properties of the graphene-added Mg were investigated. The activation of Mg-5graphene, which was prepared by adding 5 wt% graphene to Mg pre-milled for 24 h, was completed after the second cycle (cycle number, CN=2). Mg-5graphene had a high effective hydrogen-storage capacity (the quantity of hydrogen absorbed for 60 min) of 6.21 wt% at CN=3 at 593 K in 12 bar $H_2$. At CN=1, Mg-5graphene released 0.46 wt% hydrogen for 10 min and 4.99 wt% hydrogen for 60 min. Milling in hydrogen is believed to create defects (leading to facilitation of nucleation), produce cracks and clean surfaces (leading to increase in reactivity), and decrease particle size (leading to diminution of diffusion distances or increasing the flux of diffusing hydrogen atoms). The added graphene is believed to have helped the sample have higher hydrogen uptake and release rates, weakly but partly, by dispersing heat rapidly.

• Bulletin of the Korean Chemical Society
• /
• 제22권2호
• /
• pp.154-158
• /
• 2001

The steps for the generation of very thin GaN films on ultrathin AlN/6H-SiC surface by alternating a pulsative supply (APS) of trimethyl gallium and NH3 gases have been examined by ASED-MO calculations. We postulate that the gallium cul ster was formed with the evaporation of CH4 gases via the decomposition of trimethyl gallium (TMG), dimethyl gallium (DMG), and monomethyl galluim (MMG). During the injection of NH3 gas into the reactor, the atomic hydrogens were produced from the thermal decomposition of NH3 molecule. These hydrogen gases activated the Ga-C bond cleavage. An energetically stable GaN nucleation site was formed via nitrogen incorporation into the layer of gallium cluster. The nitrogen atoms produced from the thermal degradation of NH3 were expected to incorporate into the edge of the gallium cluster since the galliums bind weakly to each other (0.19 eV). The structure was stabilized by 2.08 eV, as an adsorbed N atom incorporated into a tetrahedral site of the Ga cluster. This suggests that the adhesion of the initial layer can be reinforced by the incorporation of nitrogen atom through the formation of large grain boundary GaN crystals at the early stage of GaN film growth.

• E2M - 전기 전자와 첨단 소재
• /
• 제16권9호
• /
• pp.63.2-64
• /
• 2003

Epitaxial yttrium-stabilized HfO$_2$ thin films were deposited on p-type (100) Si substrates by pulsed laser deposition at a relatively lower substrate temperature of 550. Transmission electron microscopy observation revealed a fixed orientation relationship between the epitaxial film and Si; that is, (100)Si.(100)HfO$_2$ and [001]Si/[001]HfO$_2$. The film/Si interface is not atomically flat, suggesting possible interfacial reaction and diffusion, X-ray photoelectron spectrum analysis also revealed the interfacial reaction and diffusion evidenced by Hf silicate and Hf-Si bond formation at the interface. The epitaxial growth of the yttrium stabilized HfO$_2$ thin film on bare Si is via a direct growth mechanism without involoving the reaction between Hf atoms and SiO$_2$ layer. High-frequency capacitance-voltage measurement on an as-grown 40-A yttrium-stabilized HfO$_2$ epitaxial film yielded an dielectric constant of about 14 and equivalent oxide thickness to SiO$_2$ of 12 A. The leakage current density is 7.0${\times}$ 10e-2 A/$\textrm{cm}^2$ at 1V gate bias voltage.

• 한국분말재료학회지
• /
• 제13권4호
• /
• pp.285-289
• /
• 2006

Co-Fe-Ni-B-Si-Cr based amorphous strips containing nitrogen were manufactured via melt spinning, and then devitrified by crystallization treatment at the various annealing temperatures of $300^{\circ}C{\sim}540^{\circ}C$ for up to 30 minutes in an inert gas $(N_2)$ atmosphere. The microstructures were examined by using XRD and TEM and the magnetic properties were measured by using VSM and B-H meter. Among the alloys, the amorphous ribbons of $Co_{72.6}Fe_{9.8}Ni_{5.5}B_{2.4}Si_{7.1}Cr_{2.6}$ containing 121 ppm of nitrogen showed relatively high saturation magnetization. The alloy ribbons crystallized at $540^{\circ}C$ showed that the grain size of $Co_{72.6}Fe_{9.8}Ni_{5.5}B_{2.4}Si_{7.1}Cr_{2.6}$ alloy containing 121 ppm of nitrogen was about f nm, which exhibited paramagnetic behavior. The formation of nano-grain structure was attributed to the finely dispersed Fe4N particles and the solid-solutionized nitrogen atoms in the matrix. Accordingly, it can be concluded that the nano-grain structure of 5nm in size could reduce the core loss within the normally applied magnetic field of 300A/m at 10kHz.

• 한국정보디스플레이학회:학술대회논문집
• /
• 한국정보디스플레이학회 2005년도 International Meeting on Information Displayvol.II
• /
• pp.1221-1224
• /
• 2005

The improvement of luminance and luminous efficiency is the one of the most important parts in AC-PDPs. To achieve high luminance and luminous efficiency, high VUV emission efficiency is needed. We measured the emission spectra of the vacuum ultraviolet(VUV) rays in surface discharge AC-PDP with ternary gas mixture of He-Ne-Xe. The influence of He-Ne-Xe gas-mixture ratio on excited $Xe^{\ast}$ resonant atoms and $Xe_2\;^{\ast}$ dimers has been investigated. It is found that luminous efficiency of ternary gas mixture, He-Ne-Xe, is shown to be much higher than that of binary gas mixture of Ne-Xe. For improving discharge luminous efficiency, we have studied VUV emission characteristics of ternary gas mixture, He(50%)-Ne-Xe and He(70%)-Ne-Xe with Xe concentration and filling gas pressure.

• Bulletin of the Korean Chemical Society
• /
• 제25권5호
• /
• pp.676-680
• /
• 2004

Complexes M($C_7H_2NO_5)3H_2O{\cdot}H_2O{\cdot}0.25MeCN$ (M=Ni, Co) were crystallized from the reactions of $Ni(CH_3COO)_2{\cdot}4H_2O\;or\;Co(CH_3COO)_2{\cdot}2H_2O$ with KSCN and 2,6-dicarboxy-4-hydroxypyridine (chelidamic acid). The structures were characterized by X-ray crystallography. The crystal structures of 1 and 2 show a distorted octahedral coordination geometry around the M(II) ions, which are chelated by one nitrogen atom and two oxygen atoms of the chelidamic acid and three water molecules. Complexes 1 and 2 display the hydrogen-bonded 3D framework. The magnetic behavior of 2 exhibits antiferromagnetic interaction.

• Journal of Photoscience
• /
• 제4권2호
• /
• pp.61-67
• /
• 1997

The model based on the idea that the p$_y$-orbital of the carbonyl oxygen is responsible to receiving hydrogen was devised for simulation of intramolecular hydrogen transfer. A Monte Carlo method was applied to free rotation of a molecular chain performed by changing the dihedral angles, and a "hit" was defined as the case when the migrating hydrogen comes within the region defined as the p$_y$-orbital and satisfies all the geometrical requirements for abstraction. A set of parameters was employed for defining the region and the requirements; $\tau$ was defined as the angle formed between O...H vector and its projection on the mean plane of the carbonyl group (- 43$\circ$ < $\tau$ < + 43$\circ$), $\Delta$ as the C=O...H angle (90 -15$\circ$ < $\Delta$ < 90 + 15$\circ$), $\theta$ as the O...H - C angle ( 180 - 80$\circ$< 0 < 180 + 80$\circ$), d as the distance from the center of the lobe of the p$_y$-orbital to hydrogen (0 < d < 1.04 ${\AA}$). The minimum value for the distance between carbonyl oxygen (O$_1$) and the migrating hydrogen (H$_i$) and for that between non-bonded atoms except the pair of O$_1$ and H$_i$ were assumed to be 0.52 ${\AA}$ and 1.54 ${\AA}$, respectively. The apphcation of this model to intramolecular $\beta$-, $\gamma$-, $\delta$-, $\epsilon$-, and $\zeta$-hydrogen abstraction in ketones and $\eta$- and $\theta$- proton transfer in oxoesters gave good results reflecting their photochemical behavior. The model was also used for prediction of photoreactivities of 2-(N,N-dibenzylamino)ethyl 2-, 3- and 4-benzoylbenzoate (1a - c). (1a - c).